N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide

C19H26N2O2 — CID 155504487

IUPACN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)c1
InChIInChI=1S/C19H26N2O2/c1-12-3-4-13(2)17(7-12)19(22)20-15-8-16-11-23-18(14-5-6-14)10-21(16)9-15/h3-4,7,14-16,18H,5-6,8-11H2,1-2H3,(H,20,22)/t15-,16-,18+/m0/s1
InChIKeyDOODYQRRJUYXNX-XYJFISCASA-N
MW314.43 g/mol
LogP2.28
Rot. Bonds3

About N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide

N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide (PubChem CID 155504487) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide
PubChem CID155504487
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC NameN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)c1
InChIInChI=1S/C19H26N2O2/c1-12-3-4-13(2)17(7-12)19(22)20-15-8-16-11-23-18(14-5-6-14)10-21(16)9-15/h3-4,7,14-16,18H,5-6,8-11H2,1-2H3,(H,20,22)/t15-,16-,18+/m0/s1
InChIKeyDOODYQRRJUYXNX-XYJFISCASA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide with MolForge

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Related Compounds

N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[(4-methylphenyl)methyl]benzamide
CID 154817388
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-dichlorobenzamide
CID 154823870
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(methylamino)pyridine-3-carboxamide
CID 155493910
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-benzofuran-2-carboxamide
CID 154823074
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylimidazole-2-carboxamide
CID 155493966
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 154822247
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 154817380
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methoxy-4-methylphenyl)propanamide
CID 155500234
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-hydroxyphenyl)acetamide
CID 155496203
1-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-phenylurea
CID 154818688
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-cyclopropylpyrimidine-5-carboxamide
CID 155497823
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-5-sulfamoylbenzamide
CID 155496416

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide?
The IUPAC name of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide (CID 155504487) is N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)c1.
What is the InChIKey of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide?
The InChIKey is DOODYQRRJUYXNX-XYJFISCASA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12-3-4-13(2)17(7-12)19(22)20-15-8-16-11-23-18(14-5-6-14)10-21(16)9-15/h3-4,7,14-16,18H,5-6,8-11H2,1-2H3,(H,20,22)/t15-,16-,18+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide?
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide has a molecular weight of 314.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide is sourced from PubChem (CID 155504487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).